Geometry & MOs

Info

ID:	227554
PubChem CID:	87561975
Reduced:	NO2C5H9 (2)
Stoich.:	AB2C5D9 (2)
Weight, g/mol:	458.102479
ΔH_f, kcal/mol:	-190.5
Dipole, Da:	3.02
IP(EA), eV:	-9.85(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 6-[1-(1,8-dichloroisoquinolin-3-yl)ethylamino]purine-9-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)[C@H](C=O)NC(=O)CCNC(=O)O

DOS

IR

Vibrations